LAMMPS (23 Oct 2015)
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants

variable T_depart equal 300

variable dt equal 0.0002

variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937

variable nx equal 6
variable ny equal 6
variable nz equal 11

variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================

units		metal
atom_style	charge
dimension       3
boundary        p p p


lattice		sc 1.0
Lattice spacing in x,y,z = 1 1 1
region          box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box      2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid

#lattice         sc 1.0
#region          box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}

# titanium atoms
lattice 	custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms 	2 region box_vide
Created 792 atoms

# Oxygen atoms
lattice         custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms	1 region box_vide
Created 1584 atoms


mass            1 16.00
group           Oxy type 1
1584 atoms in group Oxy
compute         chargeOxy Oxy property/atom q
compute         q_Oxy Oxy reduce ave c_chargeOxy

mass		2 47.867
group    	Ti type 2
792 atoms in group Ti
compute   	chargeTi Ti property/atom q
compute   	q_Ti Ti reduce ave c_chargeTi

velocity	all create ${T_depart} 277387
velocity	all create 300 277387

pair_style	smtbq
pair_coeff	* * ffield.smtbq.TiO2 O Ti

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check yes

timestep        ${dt}
timestep        0.0002

thermo_style    custom step temp press pe ke etotal c_q_Ti c_q_Oxy lx ly lz vol
thermo_modify	flush yes
thermo		1


#dump            5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z

fix		3 all nve
run		10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.6744
  ghost atom cutoff = 12.6744
  binsize = 6.3372 -> bins = 5 5 6
Memory usage per processor = 4.77264 Mbytes
Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume 
       0          300    44365.066   -15815.239    92.097853   -15723.142    2.5521775   -1.2760888      27.5622      27.5622      32.5457     24724.15 
       1    299.90455    44375.373    -15815.21     92.06855   -15723.142     2.552178    -1.276089      27.5622      27.5622      32.5457     24724.15 
       2    299.63739    44392.241   -15815.128    91.986534   -15723.142    2.5521725   -1.2760863      27.5622      27.5622      32.5457     24724.15 
       3    299.19899    44415.606   -15814.994     91.85195   -15723.142    2.5521616   -1.2760808      27.5622      27.5622      32.5457     24724.15 
       4    298.59012    44445.345   -15814.808    91.665031   -15723.143    2.5521454   -1.2760727      27.5622      27.5622      32.5457     24724.15 
       5    297.81185    44481.382    -15814.57    91.426105   -15723.144    2.5521238   -1.2760619      27.5622      27.5622      32.5457     24724.15 
       6    296.86552    44523.683    -15814.28    91.135592   -15723.144    2.5520969   -1.2760484      27.5622      27.5622      32.5457     24724.15 
       7    295.75281    44572.175   -15813.939    90.793996   -15723.145    2.5520648   -1.2760324      27.5622      27.5622      32.5457     24724.15 
       8    294.47564    44626.778   -15813.548    90.401913   -15723.147    2.5520274   -1.2760137      27.5622      27.5622      32.5457     24724.15 
       9    293.03623    44687.401   -15813.108    89.960027   -15723.148    2.5519849   -1.2759925      27.5622      27.5622      32.5457     24724.15 
      10    291.43711    44753.932   -15812.618    89.469107   -15723.149    2.5519374   -1.2759687      27.5622      27.5622      32.5457     24724.15 
Loop time of 570.52 on 1 procs for 10 steps with 2376 atoms

Performance: 0.000 ns/day, 79238.948 hours/ns, 0.018 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 570.52     | 570.52     | 570.52     |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00087428 | 0.00087428 | 0.00087428 |   0.0 |  0.00
Output  | 0.00091386 | 0.00091386 | 0.00091386 |   0.0 |  0.00
Modify  | 0.00045085 | 0.00045085 | 0.00045085 |   0.0 |  0.00
Other   |            | 0.0001979  |            |       |  0.00

Nlocal:    2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13138 ave 13138 max 13138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.9705e+06 ave 1.9705e+06 max 1.9705e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1970496
Ave neighs/atom = 829.333
Neighbor list builds = 0
Dangerous builds = 0

unfix		3
#thermo		15
fix             1 all box/relax tri 0.0 vmax 0.001
minimize        1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.6744
  ghost atom cutoff = 12.6744
  binsize = 6.3372 -> bins = 5 5 6
Memory usage per processor = 6.14764 Mbytes
Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume 
      10    291.43711    44753.932   -15812.618    89.469107   -15723.149    2.5519374   -1.2759687      27.5622      27.5622      32.5457     24724.15 
      11    291.43711    39000.467   -15814.109    89.469107   -15724.639    2.5514249   -1.2757124    27.582771    27.582775    32.578246    24785.834 
Loop time of 80.5411 on 1 procs for 1 steps with 2376 atoms

99.9% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -15812.6183471     -15812.6183471     -15814.1085593
  Force two-norm initial, final = 1104.2 951.386
  Force max component initial, final = 759.352 657.815
  Final line search alpha, max atom move = 1.31691e-06 0.000866285
  Iterations, force evaluations = 1 1

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.54      | 80.54      | 80.54      |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016761 | 0.00016761 | 0.00016761 |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0006053  |            |       |  0.00

Nlocal:    2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13138 ave 13138 max 13138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.96864e+06 ave 1.96864e+06 max 1.96864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1968636
Ave neighs/atom = 828.551
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
thermo		1
fix             3 all nve
run             10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.6744
  ghost atom cutoff = 12.6744
  binsize = 6.3372 -> bins = 5 5 6
Memory usage per processor = 5.02264 Mbytes
Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume 
      11    291.43711    39000.467   -15814.109    89.469107   -15724.639    2.5514249   -1.2757124    27.582771    27.582775    32.578246    24785.834 
      12    289.69465    39072.309   -15813.575    88.934185   -15724.641     2.551372    -1.275686    27.582771    27.582775    32.578246    24785.834 
      13    287.79928    39149.855   -15812.994    88.352321   -15724.642    2.5513146   -1.2756573    27.582771    27.582775    32.578246    24785.834 
      14    285.75427    39232.968   -15812.368    87.724515   -15724.644    2.5512525   -1.2756262    27.582771    27.582775    32.578246    24785.834 
      15    283.56312    39321.472   -15811.697     87.05185   -15724.645    2.5511856   -1.2755928    27.582771    27.582775    32.578246    24785.834 
      16    281.22962    39415.185   -15810.983    86.335481   -15724.647    2.5511143   -1.2755571    27.582771    27.582775    32.578246    24785.834 
      17    278.75777    39513.921   -15810.226     85.57664   -15724.649    2.5510384   -1.2755192    27.582771    27.582775    32.578246    24785.834 
      18    276.15182    39617.471   -15809.428    84.776632   -15724.651    2.5509583   -1.2754791    27.582771    27.582775    32.578246    24785.834 
      19    273.41625    39725.622   -15808.591    83.936831   -15724.654    2.5508739    -1.275437    27.582771    27.582775    32.578246    24785.834 
      20    270.55575    39838.144   -15807.715    83.058679   -15724.656    2.5507855   -1.2753928    27.582771    27.582775    32.578246    24785.834 
      21    267.57523    39954.804   -15806.802     82.14368   -15724.659    2.5506932   -1.2753466    27.582771    27.582775    32.578246    24785.834 
Loop time of 606.774 on 1 procs for 10 steps with 2376 atoms

Performance: 0.000 ns/day, 84274.222 hours/ns, 0.016 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 606.77     | 606.77     | 606.77     |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00085855 | 0.00085855 | 0.00085855 |   0.0 |  0.00
Output  | 0.00087833 | 0.00087833 | 0.00087833 |   0.0 |  0.00
Modify  | 0.00041723 | 0.00041723 | 0.00041723 |   0.0 |  0.00
Other   |            | 0.0001888  |            |       |  0.00

Nlocal:    2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13138 ave 13138 max 13138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.96049e+06 ave 1.96049e+06 max 1.96049e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1960492
Ave neighs/atom = 825.123
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:23:48
